2-[4-[[1-(butanoylamino)-6-butyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[1-(butanoylamino)-6-butyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[1-(butanoylamino)-6-butyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[6-butyl-1-(1-oxobutylamino)-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[1-(butanoylamino)-6-butylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(6-butyl-1-butyramido-benzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Formula: C29H32N3O3+ MolecularWeight: 470.58268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N=C[N+]2(CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)CCC

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N=C[N+]2(CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)CCC

InChI

InChI=1S/C29H31N3O3/c1-3-5-9-21-14-17-26-27(18-21)32(20-30-26,31-28(33)8-4-2)19-22-12-15-23(16-13-22)24-10-6-7-11-25(24)29(34)35/h6-7,10-18,20H,3-5,8-9,19H2,1-2H3,(H-,31,33,34,35)/p+1